[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate

C20H25NO4 — CID 8525175

IUPAC[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate
SMILESCc1ccc2c(CC(=O)OCC(=O)N[C@H]3CCCC[C@@H]3C)coc2c1
InChIInChI=1S/C20H25NO4/c1-13-7-8-16-15(11-24-18(16)9-13)10-20(23)25-12-19(22)21-17-6-4-3-5-14(17)2/h7-9,11,14,17H,3-6,10,12H2,1-2H3,(H,21,22)/t14-,17-/m0/s1
InChIKeyKRKCCIZUNADMBY-YOEHRIQHSA-N
MW343.42 g/mol
LogP3.52
Rot. Bonds5

About [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate

[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate (PubChem CID 8525175) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate.

Molecular Properties

Compound Name[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate
PubChem CID8525175
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Name[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate
SMILESCc1ccc2c(CC(=O)OCC(=O)N[C@H]3CCCC[C@@H]3C)coc2c1
InChIInChI=1S/C20H25NO4/c1-13-7-8-16-15(11-24-18(16)9-13)10-20(23)25-12-19(22)21-17-6-4-3-5-14(17)2/h7-9,11,14,17H,3-6,10,12H2,1-2H3,(H,21,22)/t14-,17-/m0/s1
InChIKeyKRKCCIZUNADMBY-YOEHRIQHSA-N
XLogP3.52
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate with MolForge

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Related Compounds

[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 7414866
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 7414871
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 8525301
[2-(tert-butylamino)-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 7872108
[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 7901485
[2-(4-acetamidoanilino)-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 8525331
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 7872211
[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 8845835
methyl (2R,3R)-3-methyl-2-[[2-[2-(6-methyl-1-benzofuran-3-yl)acetyl]oxyacetyl]amino]pentanoate
CID 8845905
[2-(4-methoxyanilino)-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 8525277
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(2-chloro-5-methylphenoxy)acetate
CID 7570406
[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 7872035

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate?
The IUPAC name of [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate (CID 8525175) is [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate.
What is the SMILES notation for [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate?
The canonical SMILES for [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate is Cc1ccc2c(CC(=O)OCC(=O)N[C@H]3CCCC[C@@H]3C)coc2c1.
What is the InChIKey of [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate?
The InChIKey is KRKCCIZUNADMBY-YOEHRIQHSA-N. The full InChI is InChI=1S/C20H25NO4/c1-13-7-8-16-15(11-24-18(16)9-13)10-20(23)25-12-19(22)21-17-6-4-3-5-14(17)2/h7-9,11,14,17H,3-6,10,12H2,1-2H3,(H,21,22)/t14-,17-/m0/s1.
What are the key properties of [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate?
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate has a molecular weight of 343.42 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate is sourced from PubChem (CID 8525175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).